(4R)-4-benzyl-3-[(2R,3S,4R,5S,6S)-8-bromo-3,5-dihydroxy-2,4,6-trimethylnon-8-enoyl]-1,3-oxazolidin-2-one

C22H30BrNO5 — CID 11812668

IUPAC(4R)-4-benzyl-3-[(2R,3S,4R,5S,6S)-8-bromo-3,5-dihydroxy-2,4,6-trimethylnon-8-enoyl]-1,3-oxazolidin-2-one
SMILESC=C(Br)C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C22H30BrNO5/c1-13(10-14(2)23)19(25)15(3)20(26)16(4)21(27)24-18(12-29-22(24)28)11-17-8-6-5-7-9-17/h5-9,13,15-16,18-20,25-26H,2,10-12H2,1,3-4H3/t13-,15+,16+,18+,19-,20-/m0/s1
InChIKeyVHTDUVBSVKUJOM-RQUPLULRSA-N
MW468.39 g/mol
LogP3.51
Rot. Bonds9

About (4R)-4-benzyl-3-[(2R,3S,4R,5S,6S)-8-bromo-3,5-dihydroxy-2,4,6-trimethylnon-8-enoyl]-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[(2R,3S,4R,5S,6S)-8-bromo-3,5-dihydroxy-2,4,6-trimethylnon-8-enoyl]-1,3-oxazolidin-2-one (PubChem CID 11812668) has the molecular formula C22H30BrNO5 and a molecular weight of 468.39 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(2R,3S,4R,5S,6S)-8-bromo-3,5-dihydroxy-2,4,6-trimethylnon-8-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[(2R,3S,4R,5S,6S)-8-bromo-3,5-dihydroxy-2,4,6-trimethylnon-8-enoyl]-1,3-oxazolidin-2-one
PubChem CID11812668
Molecular FormulaC22H30BrNO5
Molecular Weight468.39 g/mol
Exact Mass467.13
IUPAC Name(4R)-4-benzyl-3-[(2R,3S,4R,5S,6S)-8-bromo-3,5-dihydroxy-2,4,6-trimethylnon-8-enoyl]-1,3-oxazolidin-2-one
SMILESC=C(Br)C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C22H30BrNO5/c1-13(10-14(2)23)19(25)15(3)20(26)16(4)21(27)24-18(12-29-22(24)28)11-17-8-6-5-7-9-17/h5-9,13,15-16,18-20,25-26H,2,10-12H2,1,3-4H3/t13-,15+,16+,18+,19-,20-/m0/s1
InChIKeyVHTDUVBSVKUJOM-RQUPLULRSA-N
XLogP3.51
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.39
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R)-4-benzyl-3-[(2R,3S,4R,5S,6S)-8-bromo-3,5-dihydroxy-2,4,6-trimethylnon-8-enoyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(4R)-4-benzyl-3-[(2R,3R,4S,5S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxy-2,4,6-trimethylheptanoyl]-1,3-oxazolidin-2-one
CID 102325351
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10497286
(4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one
CID 158224516
(4S)-4-benzyl-3-[(2S)-2-bromo-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 14604024
4-benzyl-3-(3-bromo-2-methylpropanoyl)-1,3-oxazolidin-2-one
CID 76787138
(4R)-4-benzyl-3-[(E,2S,3S)-3-hydroxy-2-methylhex-4-enoyl]-1,3-oxazolidin-2-one
CID 11266657
(4R)-4-benzyl-3-[(2S,3R)-2,4-dimethyl-3-trimethylsilyloxypent-4-enoyl]-1,3-oxazolidin-2-one
CID 53470469
(4R)-4-benzyl-3-[(Z,2S,3R)-4-fluoro-3-hydroxy-2-methylhex-4-enoyl]-1,3-oxazolidin-2-one
CID 67872058
(4R)-4-benzyl-3-[(2R,3S,5S)-3,5,6-trihydroxy-2-methylhexanoyl]-1,3-oxazolidin-2-one
CID 11782674
(4R)-4-benzyl-3-(4-fluoro-3-hydroxy-2-methylhex-4-enoyl)-1,3-oxazolidin-2-one
CID 57310574
(4R)-4-benzyl-3-[(2S)-3-fluoro-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 129274259
(2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylbutane-1,3-dione
CID 102120797

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[(2R,3S,4R,5S,6S)-8-bromo-3,5-dihydroxy-2,4,6-trimethylnon-8-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-benzyl-3-[(2R,3S,4R,5S,6S)-8-bromo-3,5-dihydroxy-2,4,6-trimethylnon-8-enoyl]-1,3-oxazolidin-2-one (CID 11812668) is (4R)-4-benzyl-3-[(2R,3S,4R,5S,6S)-8-bromo-3,5-dihydroxy-2,4,6-trimethylnon-8-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-benzyl-3-[(2R,3S,4R,5S,6S)-8-bromo-3,5-dihydroxy-2,4,6-trimethylnon-8-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-benzyl-3-[(2R,3S,4R,5S,6S)-8-bromo-3,5-dihydroxy-2,4,6-trimethylnon-8-enoyl]-1,3-oxazolidin-2-one is C=C(Br)C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1.
What is the InChIKey of (4R)-4-benzyl-3-[(2R,3S,4R,5S,6S)-8-bromo-3,5-dihydroxy-2,4,6-trimethylnon-8-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is VHTDUVBSVKUJOM-RQUPLULRSA-N. The full InChI is InChI=1S/C22H30BrNO5/c1-13(10-14(2)23)19(25)15(3)20(26)16(4)21(27)24-18(12-29-22(24)28)11-17-8-6-5-7-9-17/h5-9,13,15-16,18-20,25-26H,2,10-12H2,1,3-4H3/t13-,15+,16+,18+,19-,20-/m0/s1.
What are the key properties of (4R)-4-benzyl-3-[(2R,3S,4R,5S,6S)-8-bromo-3,5-dihydroxy-2,4,6-trimethylnon-8-enoyl]-1,3-oxazolidin-2-one?
(4R)-4-benzyl-3-[(2R,3S,4R,5S,6S)-8-bromo-3,5-dihydroxy-2,4,6-trimethylnon-8-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 468.39 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-[(2R,3S,4R,5S,6S)-8-bromo-3,5-dihydroxy-2,4,6-trimethylnon-8-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11812668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).